BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASP

Number of entries in BioLiP:

Chemical formula:

C18 H13 Cl F3 N3 O

InChI:

InChI=1S/C18H13ClF3N3O/c19-14-4-2-1-3-12(14)9-17(26)24-15-10-13(18(20,21)22)5-6-16(15)25-8-7-23-11-25/h1-8,10-11H,9H2,(H,24,26)

InChIKey:

VFTRRHXKNVCNBV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1ccc(n2ccnc2)c(NC(=O)Cc3ccccc3Cl)c1
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CC(=O)Nc2cc(ccc2n3ccnc3)C(F)(F)F)Cl
ACDLabs 12.01	Clc1ccccc1CC(=O)Nc1cc(ccc1n1ccnc1)C(F)(F)F

Name:

2-(2-chlorophenyl)-N-[(2P)-2-(1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).